Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-azabicyclo[3.2.1]oct-3-yl ester
PubChem CID: 64701
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| Compound Synonyms | 8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate, Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-azabicyclo[3.2.1]oct-3-yl ester, Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-azabicyclo(3.2.1)oct-3-yl ester, NoName_3947, CHEMBL66410, SCHEMBL4524269, DTXSID20903302, ATKYNAZQGVYHIB-UHFFFAOYSA-N, Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-azabicyclo[3.2.1]oct-3-yl ester, ATROPINE SULFATE EP IMPURITY B, FN26428, IH181667, G87471, 1.alpha.H,5.alpha.H-Nortropan-3.alpha.-ol, (.+/-.)-tropate (ester), Benzeneacetic acid, a-(hydroxymethyl)-,(3-endo)-8-azabicyclo[3.2.1]oct-3-yl ester, a-(Hydroxymethyl)benzeneacetic acid (3-endo)-8-azabicyclo[3.2.1]oct-3-yl ester, 1a-H,5a-H-Nortropan-3a-ol, (+/-)-tropate ester, N-Deme thylatropine, Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-azabicyclo[3.2.1]oct-3-yl ester, endo-(.+/-.)- |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C16H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ATKYNAZQGVYHIB-UHFFFAOYSA-N |
| Fcsp3 | 0.5625 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-azabicyclo[3.2.1]oct-3-yl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 275.152 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 275.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 275.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2959576 |
| Inchi | InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2 |
| Smiles | C1CC2CC(CC1N2)OC(=O)C(CO)C3=CC=CC=C3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients